Electronic structure of substoichiometric carbides and nitrides of titanium and vanadium

P. Marksteiner, P. Weinberger, A. Neckel, R. Zeller, and P. H. Dederichs
Phys. Rev. B 33, 812 – Published 15 January 1986
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Abstract

The Korringa-Kohn-Rostokercoherent-potential-approximation (KKR-CPA) and the Korringa-Kohn-RostokerGreen’s-function (KKR-GF) methods are applied to study the electronic structure of substoichiometric TiCx, TiNx, VCx, and VNx. The introduction of vacancies in the nonmetal sublattice influences the electronic structure of all these compounds in a similar way: an additional sharp ‘‘vacancy peak’’ appears in the density of states, which, with increasing vacancy concentration, is broadened and shifted to higher energies. The Fermi energy is generally lowered by the introduction of vacancies.

  • Received 24 June 1985

DOI:https://doi.org/10.1103/PhysRevB.33.812

©1986 American Physical Society

Authors & Affiliations

P. Marksteiner and P. Weinberger

  • Institut für Technische Elektrochemie, Technische Universitat Wien, Getreidemarkt 9, A-1060 Wien, Austria

A. Neckel

  • Institut für Physikalische Chemie, Technische Universitat Wien, Wahringerstrasse 42, A-1090 Wien, Austria

R. Zeller and P. H. Dederichs

  • Institut für Festkörperforschung der Kernforschungsanlage Jülich, Postfach 1913, D-5170 Jülich, Federal Republic of Germany

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Vol. 33, Iss. 2 — 15 January 1986

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